3-benzoylbut-3-enoic acid

C11H10O3 — CID 12600140

IUPAC3-benzoylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C11H10O3/c1-8(7-10(12)13)11(14)9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,13)
InChIKeyKJIQTYSDCUGQPZ-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.90
Rot. Bonds4

About 3-benzoylbut-3-enoic acid

3-benzoylbut-3-enoic acid (PubChem CID 12600140) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-benzoylbut-3-enoic acid.

Molecular Properties

Compound Name3-benzoylbut-3-enoic acid
PubChem CID12600140
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name3-benzoylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C11H10O3/c1-8(7-10(12)13)11(14)9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,13)
InChIKeyKJIQTYSDCUGQPZ-UHFFFAOYSA-N
XLogP1.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenylbut-3-enoic acid
CID 10702134
methyl 3-benzoylbut-3-enoate
CID 10845850
2-methylidene-1-phenylbutan-1-one
CID 11788458
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride
CID 12678976
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
3-phenoxycarbonylbut-3-enoic acid
CID 23499954

Frequently Asked Questions

What is the IUPAC name of 3-benzoylbut-3-enoic acid?
The IUPAC name of 3-benzoylbut-3-enoic acid (CID 12600140) is 3-benzoylbut-3-enoic acid.
What is the SMILES notation for 3-benzoylbut-3-enoic acid?
The canonical SMILES for 3-benzoylbut-3-enoic acid is C=C(CC(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 3-benzoylbut-3-enoic acid?
The InChIKey is KJIQTYSDCUGQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-8(7-10(12)13)11(14)9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,13).
What are the key properties of 3-benzoylbut-3-enoic acid?
3-benzoylbut-3-enoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoylbut-3-enoic acid is sourced from PubChem (CID 12600140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).